3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid

C20H21FN2O6S — CID 44458904

IUPAC5-fluoro-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]pentanoic acid
SMILESC1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=CS2)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C20H21FN2O6S/c21-11-17(24)15(10-18(25)26)22-19(27)16(9-14-7-4-8-30-14)23-20(28)29-12-13-5-2-1-3-6-13/h1-8,15-16H,9-12H2,(H,22,27)(H,23,28)(H,25,26)/t15?,16-/m0/s1
InChIKeySHUHOTDRDJCOAN-LYKKTTPLSA-N
MW436.50 g/mol
LogP2.20
Rot. Bonds12

About 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid

3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid (PubChem CID 44458904) has the molecular formula C20H21FN2O6S and a molecular weight of 436.50 g/mol. Its IUPAC name is 5-fluoro-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid
PubChem CID44458904
Molecular FormulaC20H21FN2O6S
Molecular Weight436.50 g/mol
Exact Mass436.11
IUPAC Name5-fluoro-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]pentanoic acid
SMILESC1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=CS2)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C20H21FN2O6S/c21-11-17(24)15(10-18(25)26)22-19(27)16(9-14-7-4-8-30-14)23-20(28)29-12-13-5-2-1-3-6-13/h1-8,15-16H,9-12H2,(H,22,27)(H,23,28)(H,25,26)/t15?,16-/m0/s1
InChIKeySHUHOTDRDJCOAN-LYKKTTPLSA-N
XLogP2.20
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity614

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid?
The IUPAC name of 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid (CID 44458904) is 5-fluoro-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid?
The canonical SMILES for 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid is C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=CS2)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid?
The InChIKey is SHUHOTDRDJCOAN-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c21-11-17(24)15(10-18(25)26)22-19(27)16(9-14-7-4-8-30-14)23-20(28)29-12-13-5-2-1-3-6-13/h1-8,15-16H,9-12H2,(H,22,27)(H,23,28)(H,25,26)/t15?,16-/m0/s1.
What are the key properties of 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid?
3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid has a molecular weight of 436.50 g/mol, XLogP of 2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid is sourced from PubChem (CID 44458904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).